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概要配置情報関連するPDBエントリー

CZI

概要
表記:(2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IODOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
別名:I-COELENETERAZINE
組成式:C26 H22 I N3 O4
電荷:0
化学式量:567.375 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
OpenEye OEToolkits1.5.0(2S)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-iodophenyl)methyl]-8-(phenylmethyl)-7,8-dihydroimidazo[3,2-a]pyrazin-3-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Ic1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O
SMILES_CANONICALCACTVS3.341OO[C@]1(Cc2ccc(I)cc2)N=C3[C@@H](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5
SMILESCACTVS3.341OO[C]1(Cc2ccc(I)cc2)N=C3[CH](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)I)OO
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)I)OO
InChIInChI1.03InChI=1S/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m1/s1
InChIKeyInChI1.03VKJBKKSOPAEBAT-GJZUVCINSA-N

218853

件を2024-04-24に公開中

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